CID 9575085

4-acetamido-3-chlorobenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C10H11ClN4OS
SMILES
CC(=O)NC1=C(C=C(C=C1)/C=N/NC(=S)N)Cl
InChI
InChI=1S/C10H11ClN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17)/b13-5+
InChIKey
DLFXVTRFUJVREQ-WLRTZDKTSA-N
Compound name
N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

270.0342 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04148 159.5
[M+Na]+ 293.02342 166.3
[M-H]- 269.02692 164.1
[M+NH4]+ 288.06802 176.5
[M+K]+ 308.99736 161.1
[M+H-H2O]+ 253.03146 153.1
[M+HCOO]- 315.03240 177.1
[M+CH3COO]- 329.04805 205.3
[M+Na-2H]- 291.00887 160.8
[M]+ 270.03365 160.2
[M]- 270.03475 160.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.